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MMsINC code: MMs03289713

Type: Neutral
Formula: C₆H₁₁N₇O

SMILES:

O=C(NC)c1[nH]cnc1N=NN(N)C

InChI:

InChI=1/C6H11N7O/c1-8-6(14)4-5(10-3-9-4)11-12-13(2)7/h3H,7H2,1-2H3,(H,8,14)(H,9,10)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5683 kcal/mol

Physical Properties
Molecular Weight: 197.202 g/mol	logS: -0.34557	SlogP: -0.4265	Reactive groups: 0

Topological Properties
Globularity: 0.0153318	Sterimol/B1: 2.03325	Sterimol/B2: 2.37468	Sterimol/B3: 2.4033
Sterimol/B4: 7.55593	Sterimol/L: 13.0676

Surface and Volume Properties
Accessible surface: 414.103	Positive charged surface: 332.74	Negative charged surface: 81.3632	Volume: 178.25
Hydrophobic surface: 241.844	Hydrophilic surface: 172.259

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.